CXZ LATTICE,NONEQUIV.ATOMS 4 12 B2/m MODE OF CALC=RELA unit=bohr 13.050449 22.712618 7.541897 90.000000 90.000000 78.970000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pt NPT= 781 R0=.000005000 RMT= 2.45 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.86300000 Y=0.43900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.13700000 Y=0.56100000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.45 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54500000 Y=0.33000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.45500000 Y=0.67000000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.36 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30200000 Y=0.11600000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.69800000 Y=0.88400000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.36 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000